MassBank Record: HB000446

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Cyclizine; LC-ESI-ITFT; MS2; CE: 135%; R=15000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: HB000446
RECORD_TITLE: Cyclizine; LC-ESI-ITFT; MS2; CE: 135%; R=15000; [M+H]+
DATE: 2018.09.08
AUTHORS: Tobias Schulze, Carolin Huber, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2018
PUBLICATION: Oberacher H, Sasse M, Antignac J-P, Guitton Y, Debrauwer L, Jamin E L, Schulze T, Krauss M, Covaci A, Caballero-Casero N, Rosseau K, Damont A, Fenaille F, Lamoree M, Schymanski E, A European proposal for quality control and quality assurance of tandem mass spectral libraries, Environmental Sciences Europe, https://doi.org/10.1186/s12302-020-00314-9
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: Cyclizine
CH$NAME: 1-benzhydryl-4-methylpiperazine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H22N2
CH$EXACT_MASS: 266.1783
CH$SMILES: CN1CCN(CC1)C(C2=CC=CC=C2)C3=CC=CC=C3
CH$IUPAC: InChI=1S/C18H22N2/c1-19-12-14-20(15-13-19)18(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3
CH$LINK: CAS 82-92-8
CH$LINK: CHEBI 3994
CH$LINK: CHEMSPIDER 6470
CH$LINK: INCHIKEY UVKZSORBKUEBAZ-UHFFFAOYSA-N
CH$LINK: KEGG C06930
CH$LINK: PUBCHEM CID:6726

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE: MS2
AC$MASS_SPECTROMETRY: ION_MODE: POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 135% (nominal)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.484 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 267.1857
MS$FOCUSED_ION: PRECURSOR_M/Z 267.1856
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.9.1

PK$SPLASH: splash10-0gb9-0900000000-869ad7dada3ef8347786
PK$ANNOTATION: 63.0227 C5H3+ 1 63.0229 -3.72
  65.0384 C5H5+ 1 65.0386 -2.21
  77.0384 C6H5+ 1 77.0386 -2.44
  78.0465 C6H6+ 1 78.0464 1.15
  89.0387 C7H5+ 1 89.0386 1.45
  91.0543 C7H7+ 1 91.0542 1.07
  102.0464 C8H6+ 1 102.0464 -0.32
  105.0446 C6H5N2+ 1 105.0447 -1.13
  115.0543 C9H7+ 1 115.0542 0.37
  126.0464 C10H6+ 1 126.0464 -0.04
  127.0544 C10H7+ 1 127.0542 0.99
  128.0621 C10H8+ 1 128.0621 0.63
  139.0543 C11H7+ 1 139.0542 0.52
  141.0699 C11H9+ 1 141.0699 0.38
  150.0464 C12H6+ 1 150.0464 0.08
  151.0544 C12H7+ 1 151.0542 1
  152.0621 C12H8+ 1 152.0621 0.11
  155.0605 C10H7N2+ 1 155.0604 0.96
  163.0544 C13H7+ 1 163.0542 1.3
  164.0622 C13H8+ 1 164.0621 0.73
  165.0699 C13H9+ 1 165.0699 0.37
  167.0849 C13H11+ 1 167.0855 -3.56
  169.0648 C12H9O+ 1 169.0648 0.24
  179.0604 C12H7N2+ 1 179.0604 -0.01
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  63.0227 7468.39990234375 2.0
  65.0384 64358.1015625 18.0
  77.0384 6675.39990234375 1.0
  78.0465 9759.7998046875 2.0
  89.0387 20636.099609375 5.0
  91.0543 32034.599609375 9.0
  102.0464 38325.5 10.0
  105.0446 10513.2001953125 3.0
  115.0543 540629.0 154.0
  126.0464 38698.1015625 11.0
  127.0544 14102.2998046875 4.0
  128.0621 570650.0 163.0
  139.0543 105796.0 30.0
  141.0699 297841.0 85.0
  150.0464 46295.19921875 13.0
  151.0544 156220.0 44.0
  152.0621 2411020.0 688.0
  155.0605 42696.19921875 12.0
  163.0544 29581.900390625 8.0
  164.0622 214593.0 61.0
  165.0699 3495810.0 999.0
  167.0849 31503.599609375 9.0
  169.0648 70669.8984375 20.0
  179.0604 84906.6015625 24.0
//